MolNFT v1 · #37462 · protein

Ketopiperazine-based renin inhibitors: optimization of the "C" ring

2G26: “Ketopiperazine-based renin inhibitors: optimization of the "C" ring”. X-ray diffraction, 1 ligand (3LG), 4 pockets (best druggability 0.75). MolNFT v1 #37462 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2G26
Type: protein
Length: 658 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Renin
EC: 3.4.23.15
UniProt: P00797
Ligands: 3LG
Pockets: 4 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 45% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Renin (EC 3.4.23.15)	protein	329	16% helix, 45% strand	P00797

Ligands and binding sites

3LG · (5-{[(2R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetic acid · ligand · chains B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	571	0.75	0.82	63	empty
2	793	0.75	0.79	68	3LG
3	53	0.36	0.80	13	empty
4	80	0.35	0.75	21	empty

Interfaces

1 interface between chains.

A–B · 13 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

2G26 · Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P00797
Elsewhere: RCSB PDB 2G26 · PDBe 2G26 · UniProt P00797

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